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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:16:09 UTC

Update Date

2021-09-26 23:03:52 UTC

HMDB ID

HMDB0251709

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide

Description

2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. Based on a literature review a significant number of articles have been published on 2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0251709
     RDKit          3D
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide
 27 27  0  0  0  0  0  0  0  0999 V2000
    0.2971    1.1491    0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.1276   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.5055   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.1925   -0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    1.1683   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    1.5935   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.8666    0.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -0.0003    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.9331    2.0541 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.8351   -0.9987    3.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -1.7419    1.9583 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0346   -0.4176   -0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    0.1673    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.6520   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.0581    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978   -0.0425    1.4536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -0.8700   -0.3463 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    1.2351   -0.3913 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -0.4584   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -1.5589   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.5682   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345    2.3845   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -1.2677   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    1.1860   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.2729    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -1.6917   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.7150   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  8  4  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
M  CHG  2   9   1  11  -1
M  END

  Mrv1652309112111162D          

 18 18  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059   -0.8139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    0.3512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -0.8750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
HMDB0251709

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=NC=CN1CC(=O)NCCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8H9F3N4O3/c9-8(10,11)1-2-12-6(16)5-14-4-3-13-7(14)15(17)18/h3-4H,1-2,5H2,(H,12,16)

> <INCHI_KEY>
ZMQGRZRWRQFMAN-UHFFFAOYSA-N

> <FORMULA>
C8H9F3N4O3

> <MOLECULAR_WEIGHT>
266.18

> <EXACT_MASS>
266.062674655

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.437644629405405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-nitro-1H-imidazol-1-yl)-N-(3,3,3-trifluoropropyl)acetamide

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.6719371533333335

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.851434689812518

> <JCHEM_PKA_STRONGEST_BASIC>
-2.000831911254602

> <JCHEM_POLAR_SURFACE_AREA>
90.06

> <JCHEM_REFRACTIVITY>
52.4087

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoropropyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251709
     RDKit          3D
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide
 27 27  0  0  0  0  0  0  0  0999 V2000
    0.2971    1.1491    0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.1276   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.5055   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.1925   -0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    1.1683   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    1.5935   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.8666    0.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -0.0003    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.9331    2.0541 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.8351   -0.9987    3.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -1.7419    1.9583 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0346   -0.4176   -0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    0.1673    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.6520   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.0581    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978   -0.0425    1.4536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -0.8700   -0.3463 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    1.2351   -0.3913 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -0.4584   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -1.5589   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.5682   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345    2.3845   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -1.2677   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    1.1860   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.2729    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -1.6917   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.7150   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  8  4  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
M  CHG  2   9   1  11  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+1
HETATM    7  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O-1
HETATM    9  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.475  -0.886   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -4.260   1.096   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.404   0.066   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.869   0.542   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.013  -0.489   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0      -9.158  -1.519   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -9.044   0.656   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -6.983  -1.633   0.000  0.00  0.00           F+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0251709
HETATM    1  O1  UNL     1       0.297   1.149   0.654  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.216   0.128  -0.052  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.444  -0.505  -0.557  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.637   0.193  -0.136  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.229   1.168  -0.861  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.336   1.593  -0.171  1.00  0.00           C  
HETATM    7  N2  UNL     1       4.380   0.867   0.944  1.00  0.00           N  
HETATM    8  C5  UNL     1       3.338  -0.000   0.976  1.00  0.00           C  
HETATM    9  N3  UNL     1       3.086  -0.933   2.054  1.00  0.00           N1+
HETATM   10  O2  UNL     1       3.835  -0.999   3.035  1.00  0.00           O  
HETATM   11  O3  UNL     1       1.997  -1.742   1.958  1.00  0.00           O1-
HETATM   12  N4  UNL     1      -1.035  -0.418  -0.364  1.00  0.00           N  
HETATM   13  C6  UNL     1      -2.267   0.167   0.108  1.00  0.00           C  
HETATM   14  C7  UNL     1      -3.452  -0.652  -0.398  1.00  0.00           C  
HETATM   15  C8  UNL     1      -4.760  -0.058   0.084  1.00  0.00           C  
HETATM   16  F1  UNL     1      -4.798  -0.043   1.454  1.00  0.00           F  
HETATM   17  F2  UNL     1      -5.791  -0.870  -0.346  1.00  0.00           F  
HETATM   18  F3  UNL     1      -4.887   1.235  -0.391  1.00  0.00           F  
HETATM   19  H1  UNL     1       1.344  -0.458  -1.690  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.471  -1.559  -0.230  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.909   1.568  -1.824  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.034   2.384  -0.500  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.085  -1.268  -0.952  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.323   1.186  -0.339  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.312   0.273   1.195  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.402  -1.692  -0.016  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.441  -0.715  -1.505  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   19   20
CONECT    4    5    8
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   10   11
CONECT   12   13   23
CONECT   13   14   24   25
CONECT   14   15   26   27
CONECT   15   16   17   18
END

HMDB0251709
     RDKit          3D
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide
 27 27  0  0  0  0  0  0  0  0999 V2000
    0.2971    1.1491    0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.1276   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.5055   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.1925   -0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    1.1683   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    1.5935   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.8666    0.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -0.0003    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.9331    2.0541 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.8351   -0.9987    3.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -1.7419    1.9583 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0346   -0.4176   -0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    0.1673    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.6520   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.0581    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978   -0.0425    1.4536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -0.8700   -0.3463 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    1.2351   -0.3913 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -0.4584   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -1.5589   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.5682   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345    2.3845   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -1.2677   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    1.1860   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.2729    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -1.6917   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.7150   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  8  4  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
M  CHG  2   9   1  11  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₉F₃N₄O₃

Average Molecular Weight

266.18

Monoisotopic Molecular Weight

266.062674655

IUPAC Name

2-(2-nitro-1H-imidazol-1-yl)-N-(3,3,3-trifluoropropyl)acetamide

Traditional Name

2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoropropyl)acetamide

CAS Registry Number

Not Available

SMILES

[O-][N+](=O)C1=NC=CN1CC(=O)NCCC(F)(F)F

InChI Identifier

InChI=1S/C8H9F3N4O3/c9-8(10,11)1-2-12-6(16)5-14-4-3-13-7(14)15(17)18/h3-4H,1-2,5H2,(H,12,16)

InChI Key

ZMQGRZRWRQFMAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

Nitroaromatic compounds

Alternative Parents

Substituents

Nitroaromatic compound
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic oxoazanium
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Alkyl halide
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Alkyl fluoride
Organic oxygen compound
Organic zwitterion
Organic nitrogen compound
Organic salt
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.52	ALOGPS
logP	0.67	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.41 m³·mol⁻¹	ChemAxon
Polarizability	20.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.421	30932474
DeepCCS	[M-H]-	147.025	30932474
DeepCCS	[M-2H]-	180.879	30932474
DeepCCS	[M+Na]+	155.4	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide	[O-][N+](=O)C1=NC=CN1CC(=O)NCCC(F)(F)F	2147.5	Standard polar	33892256
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide	[O-][N+](=O)C1=NC=CN1CC(=O)NCCC(F)(F)F	1776.5	Standard non polar	33892256
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide	[O-][N+](=O)C1=NC=CN1CC(=O)NCCC(F)(F)F	1692.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide,1TMS,isomer #1	C[Si](C)(C)N(CCC(F)(F)F)C(=O)CN1C=CN=C1[N+](=O)[O-]	1833.4	Semi standard non polar	33892256
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide,1TMS,isomer #1	C[Si](C)(C)N(CCC(F)(F)F)C(=O)CN1C=CN=C1[N+](=O)[O-]	1820.3	Standard non polar	33892256
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide,1TMS,isomer #1	C[Si](C)(C)N(CCC(F)(F)F)C(=O)CN1C=CN=C1[N+](=O)[O-]	2208.5	Standard polar	33892256
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(F)(F)F)C(=O)CN1C=CN=C1[N+](=O)[O-]	2061.5	Semi standard non polar	33892256
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(F)(F)F)C(=O)CN1C=CN=C1[N+](=O)[O-]	2034.1	Standard non polar	33892256
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(F)(F)F)C(=O)CN1C=CN=C1[N+](=O)[O-]	2266.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9620000000-25256a26be7ec0892b86	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8168637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9993055

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide (HMDB0251709)

MOL for HMDB0251709 (2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide)

3D MOL for HMDB0251709 (2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide)

3D SDF for HMDB0251709 (2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide)

3D-SDF for HMDB0251709 (2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide)

PDB for HMDB0251709 (2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide)

3D PDB for HMDB0251709 (2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide)

SMILES for HMDB0251709 (2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide)

INCHI for HMDB0251709 (2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide)

Structure for HMDB0251709 (2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide)

3D Structure for HMDB0251709 (2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra